MEXPLORER 1.0.0 – a mechanism explorer for analysis and visualization of 
chemical reaction pathways based on graph theory

Sander, Rolf

doi:10.5194/gmd-17-2419-2024

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MEXPLORER 1.0.0 – a mechanism explorer for analysis and visualization of chemical reaction pathways based on graph theory

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Sander, Rolf
Atmospheric Chemistry, Max Planck Institute for Chemistry, Max Planck Society;

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Citation

Sander, R. (2024). MEXPLORER 1.0.0 – a mechanism explorer for analysis and visualization of chemical reaction pathways based on graph theory. Geoscientific Model Development, 17(6), 2419 -2425. doi: 10.5194/gmd-17-2419-2024.

Cite as: https://hdl.handle.net/21.11116/0000-000F-2FB1-5

Abstract

The open-source software MEXPLORER 1.0.0 is presented here. The program can be used to analyze, reduce, and visualize complex chemical reaction mechanisms. The mathematics behind the tool is based on graph theory: chemical species are represented as vertices, and each reaction is described as a set of edges. MEXPLORER is a community tool published under the GNU General Public License.